Refs #11674. Integrating calibration into PoldiFitPeaks2D

mantidproject · May 6, 2015 · 8746d72 · 8746d72
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commit 8746d72
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Showing 7 changed files with 101 additions and 23 deletions.
diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks2D.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks2D.h
@@ -100,6 +100,9 @@ class MANTID_SINQ_DLL PoldiFitPeaks2D : public API::Algorithm {
       std::string profileFunctionName,
       const PoldiPeakCollection_sptr &peakCollection) const;
 
+  Poldi2DFunction_sptr
+  getFunctionCalibration(const PoldiPeakCollection_sptr &peakCollection) const;
+
   Poldi2DFunction_sptr
   getFunctionPawley(std::string profileFunctionName,
                     const PoldiPeakCollection_sptr &peakCollection);

diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiSpectrumCalibrationFunction.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiSpectrumCalibrationFunction.h
@@ -45,7 +45,12 @@ class MANTID_SINQ_DLL PoldiSpectrumCalibrationFunction
 protected:
   void init();
 
-  void functionModificationHook(const Poldi2DHelper_sptr &poldi2DHelper) const;
+  void
+  functionModificationPreHook(const Poldi2DHelper_sptr &poldi2DHelper) const;
+  void
+  functionModificationPostHook(const Poldi2DHelper_sptr &poldi2DHelper) const;
+
+  void setPeakCenter(double newCenter, double chopperOffset) const;
 };
 
 } // namespace Poldi

diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiSpectrumDomainFunction.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiSpectrumDomainFunction.h
@@ -262,7 +262,13 @@ class MANTID_SINQ_DLL PoldiSpectrumDomainFunction
   virtual void init();
 
   virtual void
-  functionModificationHook(const Poldi2DHelper_sptr &poldi2DHelper) const;
+  functionModificationPreHook(const Poldi2DHelper_sptr &poldi2DHelper) const;
+  virtual void
+  functionModificationPostHook(const Poldi2DHelper_sptr &poldi2DHelper) const;
+
+  virtual double getPeakCenter() const;
+  virtual void setPeakCenter(double newCenter,
+                             double chopperOffset = 0.0) const;
 
   void initializeParametersFromWorkspace(
       const DataObjects::Workspace2D_const_sptr &workspace2D);

diff --git a/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp b/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp
@@ -73,6 +73,12 @@ std::map<std::string, std::string> PoldiFitPeaks2D::validateInputs() {
                                           "parameters must be supplied for "
                                           "PawleyFit.";
     }
+
+    bool isCalibrationRun = getProperty("CalibrationRun");
+    if (isCalibrationRun) {
+      errorMap["CalibrationRun"] =
+          "CalibrationRun can not be used in combination with PawleyFit.";
+    }
   }
 
   return errorMap;
@@ -438,6 +444,11 @@ Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionFromPeakCollection(
     return getFunctionPawley(profileFunctionName, peakCollection);
   }
 
+  bool calibrationRun = getProperty("CalibrationRun");
+  if (calibrationRun) {
+    return getFunctionCalibration(peakCollection);
+  }
+
   return getFunctionIndividualPeaks(profileFunctionName, peakCollection);
 }
 
@@ -448,6 +459,10 @@ Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionFromPeakCollection(
  * generates an IPeakFunction of the type given in the name parameter, wraps
  * them in a Poldi2DFunction and returns it.
  *
+ * If the profile function name is empty, it is assumed that a calibration
+ * function is to be created and does that.
+ *
+ *
  * @param profileFunctionName :: Profile function name.
  * @param peakCollection :: Peak collection with peaks to be used in the fit.
  * @return :: A Poldi2DFunction with peak profile functions.
@@ -460,17 +475,24 @@ Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionIndividualPeaks(
   for (size_t i = 0; i < peakCollection->peakCount(); ++i) {
     PoldiPeak_sptr peak = peakCollection->peak(i);
 
+    std::string spectrumDomainFunctionName = "PoldiSpectrumDomainFunction";
+    if (profileFunctionName == "") {
+      spectrumDomainFunctionName = "PoldiSpectrumCalibrationFunction";
+    }
+
     boost::shared_ptr<PoldiSpectrumDomainFunction> peakFunction =
         boost::dynamic_pointer_cast<PoldiSpectrumDomainFunction>(
             FunctionFactory::Instance().createFunction(
-                "PoldiSpectrumCalibrationFunction"));
+                spectrumDomainFunctionName));
 
     if (!peakFunction) {
       throw std::invalid_argument(
           "Cannot process null pointer poldi function.");
     }
 
-    //peakFunction->setDecoratedFunction(profileFunctionName);
+    if (profileFunctionName != "") {
+      peakFunction->setDecoratedFunction(profileFunctionName);
+    }
 
     IPeakFunction_sptr wrappedProfile =
         boost::dynamic_pointer_cast<IPeakFunction>(
@@ -483,17 +505,26 @@ Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionIndividualPeaks(
     }
 
     mdFunction->addFunction(peakFunction);
-
-    if (i > 0) {
-      std::string paramName =
-          "f" + boost::lexical_cast<std::string>(i) + ".Slope";
-      mdFunction->tie(paramName, paramName + "=f0.Slope");
-    }
   }
 
   return mdFunction;
 }
 
+/// Create a calibration function with
+Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionCalibration(
+    const PoldiPeakCollection_sptr &peakCollection) const {
+  Poldi2DFunction_sptr calibrationFunction =
+      getFunctionIndividualPeaks("", peakCollection);
+
+  for (size_t i = 1; i < calibrationFunction->nFunctions(); ++i) {
+    std::string paramName =
+        "f" + boost::lexical_cast<std::string>(i) + ".Slope";
+    calibrationFunction->tie(paramName, paramName + "=f0.Slope");
+  }
+
+  return calibrationFunction;
+}
+
 /**
  * Returns a Poldi2DFunction that encapsulates a PawleyFunction
  *
@@ -1106,6 +1137,9 @@ void PoldiFitPeaks2D::init() {
                   "Profile function to use for integrating the peak profiles "
                   "before calculating the spectrum.");
 
+  declareProperty("CalibrationRun", false,
+                  "This option is only for instrument calibration.");
+
   declareProperty("PawleyFit", false,
                   "Instead of refining individual peaks, "
                   "refine a unit cell. Peaks must be "

diff --git a/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiSpectrumCalibrationFunction.cpp b/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiSpectrumCalibrationFunction.cpp
@@ -15,11 +15,26 @@ void PoldiSpectrumCalibrationFunction::init() {
   setDecoratedFunction("PoldiCalibrationProfile");
 }
 
-void PoldiSpectrumCalibrationFunction::functionModificationHook(
+void PoldiSpectrumCalibrationFunction::functionModificationPreHook(
     const Poldi2DHelper_sptr &poldi2DHelper) const {
   m_profileFunction->setAttribute(
       "DeltaTheta", IFunction::Attribute(poldi2DHelper->deltaTwoTheta / 2.0));
 }
 
+void PoldiSpectrumCalibrationFunction::functionModificationPostHook(
+    const Poldi2DHelper_sptr &poldi2DHelper) const {
+  UNUSED_ARG(poldi2DHelper);
+
+  m_profileFunction->setAttribute("DeltaTheta", IFunction::Attribute(0.0));
+}
+
+void
+PoldiSpectrumCalibrationFunction::setPeakCenter(double newCenter,
+                                                double chopperOffset) const {
+  m_profileFunction->setCentre(newCenter);
+  m_profileFunction->setAttribute("ChopperOffset",
+                                  IFunction::Attribute(chopperOffset));
+}
+
 } // namespace Poldi
 } // namespace Mantid
diff --git a/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiSpectrumDomainFunction.cpp b/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiSpectrumDomainFunction.cpp
@@ -60,7 +60,7 @@ void PoldiSpectrumDomainFunction::function1DSpectrum(
   Poldi2DHelper_sptr helper = m_2dHelpers[index];
 
   if (helper) {
-    functionModificationHook(helper);
+    functionModificationPreHook(helper);
 
     int domainSize = static_cast<int>(domain.size());
 
@@ -86,10 +86,10 @@ void PoldiSpectrumDomainFunction::function1DSpectrum(
     size_t baseOffset = static_cast<size_t>(pos + helper->minTOFN);
 
     for (size_t i = 0; i < helper->dOffsets.size(); ++i) {
-      double newD = centre + helper->dFractionalOffsets[i];
       size_t offset = static_cast<size_t>(helper->dOffsets[i]) + baseOffset;
 
-      m_profileFunction->setCentre(newD);
+      setPeakCenter(centre, helper->dFractionalOffsets[i]);
+
       m_profileFunction->functionLocal(
           &localOut[0], helper->domain->getPointerAt(pos), dWidthN);
 
@@ -99,7 +99,8 @@ void PoldiSpectrumDomainFunction::function1DSpectrum(
       }
     }
 
-    m_profileFunction->setCentre(centre);
+    setPeakCenter(centre);
+    functionModificationPostHook(helper);
   }
 }
 
@@ -118,7 +119,7 @@ void PoldiSpectrumDomainFunction::functionDeriv1DSpectrum(
   Poldi2DHelper_sptr helper = m_2dHelpers[index];
 
   if (helper) {
-    functionModificationHook(helper);
+    functionModificationPreHook(helper);
 
     size_t domainSize = domain.size();
 
@@ -142,18 +143,18 @@ void PoldiSpectrumDomainFunction::functionDeriv1DSpectrum(
     size_t baseOffset = static_cast<size_t>(pos + helper->minTOFN);
 
     for (size_t i = 0; i < helper->dOffsets.size(); ++i) {
-      double newD = centre + helper->dFractionalOffsets[i];
       size_t offset = static_cast<size_t>(helper->dOffsets[i]) + baseOffset;
       WrapAroundJacobian smallJ(jacobian, offset, helper->factors, pos,
                                 domainSize);
 
-      m_profileFunction->setCentre(newD);
+      setPeakCenter(m_profileFunction->centre(), helper->dFractionalOffsets[i]);
 
       m_profileFunction->functionDerivLocal(
           &smallJ, helper->domain->getPointerAt(pos), dWidthN);
     }
 
-    m_profileFunction->setCentre(centre);
+    setPeakCenter(centre);
+    functionModificationPostHook(helper);
   }
 }
 
@@ -189,9 +190,23 @@ IPeakFunction_sptr PoldiSpectrumDomainFunction::getProfileFunction() const {
 /// Does nothing.
 void PoldiSpectrumDomainFunction::init() {}
 
-void PoldiSpectrumDomainFunction::functionModificationHook(
+void PoldiSpectrumDomainFunction::functionModificationPreHook(
+    const Poldi2DHelper_sptr &poldi2DHelper) const {
+  UNUSED_ARG(poldi2DHelper)
+}
+
+void PoldiSpectrumDomainFunction::functionModificationPostHook(
     const Poldi2DHelper_sptr &poldi2DHelper) const {
-    UNUSED_ARG(poldi2DHelper)
+  UNUSED_ARG(poldi2DHelper)
+}
+
+double PoldiSpectrumDomainFunction::getPeakCenter() const {
+  return m_profileFunction->centre();
+}
+
+void PoldiSpectrumDomainFunction::setPeakCenter(double newCenter,
+                                                double chopperOffset) const {
+  m_profileFunction->setCentre(newCenter + chopperOffset);
 }
 
 /**

diff --git a/Code/Mantid/Framework/SINQ/test/PoldiSpectrumCalibrationFunctionTest.h b/Code/Mantid/Framework/SINQ/test/PoldiSpectrumCalibrationFunctionTest.h
@@ -5,7 +5,7 @@
 
 #include "MantidSINQ/PoldiUtilities/PoldiSpectrumCalibrationFunction.h"
 
-using Mantid::SINQ::PoldiSpectrumCalibrationFunction;
+using Mantid::Poldi::PoldiSpectrumCalibrationFunction;
 using namespace Mantid::API;
 
 class PoldiSpectrumCalibrationFunctionTest : public CxxTest::TestSuite
@@ -26,4 +26,4 @@ class PoldiSpectrumCalibrationFunctionTest : public CxxTest::TestSuite
 };
 
 
-#endif /* MANTID_SINQ_POLDISPECTRUMCALIBRATIONFUNCTIONTEST_H_ */
+#endif /* MANTID_SINQ_POLDISPECTRUMCALIBRATIONFUNCTIONTEST_H_ */